Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field

Abstract

The reduction of nitrogen oxides (NOx) is a perennial challenge for fuel combustion. Electric field enhanced combustion is a promising technology to decrease NOx emissions during the combustion process. This study aims to investigate the effects of electric field on fuel-NOx formation during pyridine (the main nitrogen-containing compounds in fossil fuels) combustion. The yields of main products (NO, NO2, N2, CO and CO2) are investigated during pyridine oxidation with external electric field imposed. Results indicate that electric field can reduce emissions (CO and NO) during pyridine combustion. Moreover, the reaction mechanisms of pyridine oxidation under different electric fields are explored at atomic scales, which provides an explanation for the changes of main products at varying electric field characteristics. This study fills the current knowledge gaps concerning the electric field influence on fuel-NOx emissions, which has the potential to form control strategies for NOx emissions during fossil fuel combustion.